Le 31/05/2020 à 16:52, Andrew Dalke a écrit :
On May 31, 2020, at 15:23, Chris Swain via Rdkit-discuss
<rdkit-discuss@lists.sourceforge.net> wrote:
I’d like to include the number of sp3 atoms, is there an easy way to do this?
I don't easily see a function for that. There's rdMolDescriptors.CalcFractionCSP3() which
"returns the fraction of C atoms that are SP3 hybridized".
You can do it yourself by looking at the atom's hybridization:
mol = Chem.MolFromSmiles("CN1C=NC2=C1C(=O)N(C(=O)N2C)C")
sum((a.GetHybridization() == Chem.HybridizationType.SP3) for a in
mol.GetAtoms())
3
Cheers,
Andrew
da...@dalkescientific.com
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Yes, but
>>> mol = Chem.MolFromSmiles("O=COC")
>>> sum((a.GetHybridization() == Chem.HybridizationType.SP3) for a in
mol.GetAtoms())
1
because the two oxygen atoms are SP2.
Best regards,
Jean-Marc
--
Jean-Marc Nuzillard
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Institut de Chimie Moléculaire de Reims
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